2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C28H29N7O2 — CID 71585818

IUPAC2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN1CCOc2cc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)ccc21
InChIInChI=1S/C28H29N7O2/c1-32-16-17-37-25-18-22(8-9-24(25)32)23-19-35(27(31-23)21-6-3-2-4-7-21)20-26(36)33-12-14-34(15-13-33)28-29-10-5-11-30-28/h2-11,18-19H,12-17,20H2,1H3
InChIKeyMGFFJJLNQYUYTE-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71585818) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71585818
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN1CCOc2cc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)ccc21
InChIInChI=1S/C28H29N7O2/c1-32-16-17-37-25-18-22(8-9-24(25)32)23-19-35(27(31-23)21-6-3-2-4-7-21)20-26(36)33-12-14-34(15-13-33)28-29-10-5-11-30-28/h2-11,18-19H,12-17,20H2,1H3
InChIKeyMGFFJJLNQYUYTE-UHFFFAOYSA-N
XLogP3.18
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71585818) is 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CN1CCOc2cc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is MGFFJJLNQYUYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-32-16-17-37-25-18-22(8-9-24(25)32)23-19-35(27(31-23)21-6-3-2-4-7-21)20-26(36)33-12-14-34(15-13-33)28-29-10-5-11-30-28/h2-11,18-19H,12-17,20H2,1H3.
What are the key properties of 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 495.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71585818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).